Nc1ncnc(Nc2ccccc2)n1	ZINC000000000907	30/98/95/169309895	YMFGJWGABDOFID-UHFFFAOYSA-N	0	187.206	AD	1.197	0	Anodyne	ref	ADAARN	Nc1ncnc(Nc2ccccc2)n1	in-man
CCc1nc(C)ccc1O	ZINC000000036605	92/45/81/342924581	JPGDYIGSCHWQCC-UHFFFAOYSA-N	1	137.182	AD	1.658	2	Anodyne	low	ADAALO	CCc1[nH+]c(C)ccc1O	 
CCc1nc(C)ccc1O	ZINC000000036605	92/45/78/342924578	JPGDYIGSCHWQCC-UHFFFAOYSA-N	0	137.182	AD	1.658	0	Anodyne	ref	ADAARN	CCc1nc(C)ccc1O	 
Cc1cc(C(N)=O)c2ccccc2n1	ZINC000000036641	92/46/12/342924612	GPTOAZYKFYMYMW-UHFFFAOYSA-N	0	186.214	AD	1.642	0	Anodyne	ref	ADAARN	Cc1cc(C(N)=O)c2ccccc2n1	 
O=C(O)CCNC1=NCCCCC1	ZINC000000039066	33/86/97/169338697	TZHUHCUUWHWQDW-UHFFFAOYSA-N	0	184.239	AD	1.023	0	Anodyne	ref	ADAARN	O=C([O-])CCNC1=[NH+]CCCCC1	 
Cc1ncsc1C(=O)O	ZINC000000039459	92/45/12/342924512	ZGWGSEUMABQEMD-UHFFFAOYSA-N	-1	143.167	AD	1.15	0	Anodyne	ref	ADAARM	Cc1ncsc1C(=O)[O-]	 
O=C(CCl)Nc1ccccn1	ZINC000000043482	17/70/11/560177011	JJMRJPAPJCFDAM-UHFFFAOYSA-N	0	170.599	AD	1.259	0	Reactive	ref	ADGARN	O=C(CCl)Nc1ccccn1	in-vitro
O=C(O)CCc1nc2ccccc2[nH]1	ZINC000000051581	34/04/60/169340460	XYWJNTOURDMTPI-UHFFFAOYSA-N	-1	190.202	AD	1.58	0	Anodyne	ref	ADAARM	O=C([O-])CCc1nc2ccccc2[nH]1	world
CCOC(=O)CNc1ccccc1	ZINC000000051711	33/59/14/167335914	MLSGRWDEDYJNER-UHFFFAOYSA-N	0	179.219	AD	1.662	0	Anodyne	ref	ADAARN	CCOC(=O)CNc1ccccc1	 
NC[C@H](CC(=O)O)c1ccccc1	ZINC000000052604	21/18/27/169211827	DAFOCGYVTAOKAJ-VIFPVBQESA-N	0	179.219	AD	1.204	0	Anodyne	ref	ADAARN	[NH3+]C[C@H](CC(=O)[O-])c1ccccc1	in-man
NC[C@@H](CC(=O)O)c1ccccc1	ZINC000000052605	20/19/23/169201923	DAFOCGYVTAOKAJ-SECBINFHSA-N	0	179.219	AD	1.204	0	Anodyne	ref	ADAARN	[NH3+]C[C@@H](CC(=O)[O-])c1ccccc1	in-man
N[C@H](CC(=O)O)c1ccccc1	ZINC000000054290	26/35/44/169263544	UJOYFRCOTPUKAK-MRVPVSSYSA-N	0	165.192	AD	1.161	0	Anodyne	ref	ADAARN	[NH3+][C@H](CC(=O)[O-])c1ccccc1	in-vitro
N[C@@H](CC(=O)O)c1ccccc1	ZINC000000054291	24/28/79/169242879	UJOYFRCOTPUKAK-QMMMGPOBSA-N	0	165.192	AD	1.161	0	Anodyne	ref	ADAARN	[NH3+][C@@H](CC(=O)[O-])c1ccccc1	in-vitro
O=[N+]([O-])/C=C/c1ccco1	ZINC000000055261	92/50/64/342925064	WVUICGOYGDHVBH-ONEGZZNKSA-N	0	139.11	AD	1.527	0	Bother	ref	ADBARN	O=[N+]([O-])/C=C/c1ccco1	 
O=c1ccc2ccc(O)cc2o1	ZINC000000058111	26/92/43/351269243	ORHBXUUXSCNDEV-UHFFFAOYSA-N	-1	162.144	AD	1.499	1	Anodyne	mid	ADAAMM	O=c1ccc2ccc([O-])cc2o1	in-man aggregator endogenous
O=c1ccc2ccc(O)cc2o1	ZINC000000058111	26/92/37/351269237	ORHBXUUXSCNDEV-UHFFFAOYSA-N	0	162.144	AD	1.499	0	Anodyne	ref	ADAARN	O=c1ccc2ccc(O)cc2o1	in-man aggregator endogenous
COC(=O)/C=C/c1ccc(O)c(O)c1	ZINC000000058222	07/86/27/168078627	OCNYGKNIVPVPPX-HWKANZROSA-N	0	194.186	AD	1.284	0	Clean	ref	ADCARN	COC(=O)/C=C/c1ccc(O)c(O)c1	in-vitro biogenic
CC(=O)c1c(C)[nH]c(C(=O)O)c1C	ZINC000000062274	31/34/67/166313467	SQFWNYAZHOVSPA-UHFFFAOYSA-N	-1	181.191	AD	1.532	0	Anodyne	ref	ADAARM	CC(=O)c1c(C)[nH]c(C(=O)[O-])c1C	 
Cc1ccc2[nH]cc(CCN)c2c1	ZINC000000066085	92/53/08/342925308	PYOUAIQXJALPKW-UHFFFAOYSA-N	1	174.247	AD	1.978	0	Anodyne	ref	ADAARO	Cc1ccc2[nH]cc(CC[NH3+])c2c1	in-vitro
O=C(O)c1ccc2cccc(O)c2n1	ZINC000000066137	18/80/99/171188099	UHBIKXOBLZWFKM-UHFFFAOYSA-N	0	189.17	AD	1.639	2	Anodyne	low	ADAALN	O=C([O-])c1ccc2cccc(O)c2[nH+]1	in-vitro biogenic
O=C(O)c1ccc2cccc(O)c2n1	ZINC000000066137	18/80/98/171188098	UHBIKXOBLZWFKM-UHFFFAOYSA-N	0	189.17	AD	1.639	0	Anodyne	ref	ADAARN	O=C([O-])c1ccc2cccc(O)c2n1	in-vitro biogenic
O=C1C=CC(=O)N1c1ccc(F)cc1	ZINC000000067093	36/69/89/169366989	SBKKXWSZVVDOLR-UHFFFAOYSA-N	0	191.161	AD	1.255	0	Anodyne	ref	ADAARN	O=C1C=CC(=O)N1c1ccc(F)cc1	 
Nc1ccn(-c2ccccc2)n1	ZINC000000068824	30/01/32/169300132	BQQFSUKXGGGGLV-UHFFFAOYSA-N	0	159.192	AD	1.454	0	Anodyne	ref	ADAARN	Nc1ccn(-c2ccccc2)n1	 
Cc1cc(O)c(-c2ccn[nH]2)c(=O)o1	ZINC000000075847	92/60/18/342926018	PTFCNBWCZAMULF-UHFFFAOYSA-N	0	192.174	AD	1.044	1	Anodyne	mid	ADAAMN	Cc1cc(O)c(-c2cc[nH]n2)c(=O)o1	 
Cc1cc(O)c(-c2ccn[nH]2)c(=O)o1	ZINC000000075847	92/60/14/342926014	PTFCNBWCZAMULF-UHFFFAOYSA-N	-1	192.174	AD	1.044	0	Anodyne	ref	ADAARM	Cc1cc([O-])c(-c2cc[nH]n2)c(=O)o1	 
Cc1c[nH]c(C=O)c1C	ZINC000000076523	92/60/68/342926068	LRJDGBKOYYAJJF-UHFFFAOYSA-N	0	123.155	AD	1.444	0	Anodyne	ref	ADAARN	Cc1c[nH]c(C=O)c1C	 
COc1ccc2c(CCN)c[nH]c2c1	ZINC000000077360	61/03/11/190610311	VOCGEKMEZOPDFP-UHFFFAOYSA-N	1	190.246	AD	1.678	0	Anodyne	ref	ADAARO	COc1ccc2c(CC[NH3+])c[nH]c2c1	in-vitro
CC(=O)Nc1ccsc1C(=O)O	ZINC000000080264	28/55/13/166285513	LLKLTQJOEPWBOE-UHFFFAOYSA-N	-1	185.204	AD	1.405	0	Anodyne	ref	ADAARM	CC(=O)Nc1ccsc1C(=O)[O-]	in-vitro
CC1(C)C(=O)Nc2ccccc21	ZINC000000087221	66/60/73/166666073	KEZHRKOVLKUYCQ-UHFFFAOYSA-N	0	161.204	AD	1.916	0	Anodyne	ref	ADAARN	CC1(C)C(=O)Nc2ccccc21	 
CC(=O)c1cc(C)ccc1O	ZINC000000088245	31/76/12/166317612	YNPDFBFVMJNGKZ-UHFFFAOYSA-N	0	150.177	AD	1.903	0	Anodyne	ref	ADAARN	CC(=O)c1cc(C)ccc1O	in-man endogenous
Cc1cc(=O)oc2c(N)c(O)ccc12	ZINC000000090582	92/64/97/342926497	OBCTUTOUGBMEOK-UHFFFAOYSA-N	-1	191.186	AD	1.389	3	Anodyne	high	ADAAHM	Cc1cc(=O)oc2c(N)c([O-])ccc12	 
Cc1cc(=O)oc2c(N)c(O)ccc12	ZINC000000090582	92/64/93/342926493	OBCTUTOUGBMEOK-UHFFFAOYSA-N	0	191.186	AD	1.389	0	Anodyne	ref	ADAARN	Cc1cc(=O)oc2c(N)c(O)ccc12	 
CSc1ncccc1C(=O)O	ZINC000000091633	31/67/08/168316708	COPSJQVPEUUOKY-UHFFFAOYSA-N	-1	169.205	AD	1.502	0	Anodyne	ref	ADAARM	CSc1ncccc1C(=O)[O-]	 
Cc1ccc(N2C(=O)C=CC2=O)cc1	ZINC000000094134	82/34/81/168823481	KCFXNGDHQPMIAQ-UHFFFAOYSA-N	0	187.198	AD	1.424	0	Anodyne	ref	ADAARN	Cc1ccc(N2C(=O)C=CC2=O)cc1	 
COc1ccc(C(=O)CC#N)cc1	ZINC000000095600	24/42/10/168244210	IKEPUFCALLUUBC-UHFFFAOYSA-N	0	175.187	AD	1.792	0	Mild	ref	ADEARN	COc1ccc(C(=O)CC#N)cc1	 
Cc1cc(C)c2ccc(N)nc2n1	ZINC000000096070	92/63/07/342926307	BOSVHBKQNJZNHK-UHFFFAOYSA-N	0	173.219	AD	1.829	0	Anodyne	ref	ADAARN	Cc1cc(C)c2ccc(N)nc2n1	 
O=C1C=CC(=O)N1Cc1ccccc1	ZINC000000096688	36/65/32/169366532	MKRBAPNEJMFMHU-UHFFFAOYSA-N	0	187.198	AD	1.112	0	Anodyne	ref	ADAARN	O=C1C=CC(=O)N1Cc1ccccc1	 
COc1ccccc1/C=C/[N+](=O)[O-]	ZINC000000101671	27/67/92/168276792	FVKSRNVYJXQCLK-VOTSOKGWSA-N	0	179.175	AD	1.943	0	Bother	ref	ADBARN	COc1ccccc1/C=C/[N+](=O)[O-]	 
C[C@@H](C(=O)O)n1cccc1	ZINC000000106408	32/99/90/168329990	MTHRJNLVFAQKOG-LURJTMIESA-N	-1	139.154	AD	1.134	0	Anodyne	ref	ADAARM	C[C@@H](C(=O)[O-])n1cccc1	 
C[C@H](C(=O)O)n1cccc1	ZINC000000106411	51/61/29/168516129	MTHRJNLVFAQKOG-ZCFIWIBFSA-N	-1	139.154	AD	1.134	0	Anodyne	ref	ADAARM	C[C@H](C(=O)[O-])n1cccc1	 
O=c1[nH]c2ccccc2n2cccc12	ZINC000000110639	27/06/13/351270613	LINHQLFBBDHSEJ-UHFFFAOYSA-N	0	184.198	AD	1.781	0	Anodyne	ref	ADAARN	O=c1[nH]c2ccccc2n2cccc12	in-vitro
COc1ccc(OCC(C)=O)cc1	ZINC000000111262	25/60/83/168256083	IVXPKANJKOHDKJ-UHFFFAOYSA-N	0	180.203	AD	1.663	0	Anodyne	ref	ADAARN	COc1ccc(OCC(C)=O)cc1	 
Cc1ccc(NC(=O)CS)cc1	ZINC000000111784	92/67/63/342926763	VLDODKDSYUJVAK-UHFFFAOYSA-N	0	181.26	AD	1.863	0	Mild	ref	ADEARN	Cc1ccc(NC(=O)CS)cc1	 
O=C(CS)Nc1ccc(F)cc1	ZINC000000111810	32/22/21/169322221	PDDDWWIWBOYWSB-UHFFFAOYSA-N	0	185.223	AD	1.694	0	Mild	ref	ADEARN	O=C(CS)Nc1ccc(F)cc1	 
CCOC(=O)c1cc(C)[nH]c1C	ZINC000000113270	36/98/12/167369812	NOCOMGOGAJYTPH-UHFFFAOYSA-N	0	167.208	AD	1.808	0	Anodyne	ref	ADAARN	CCOC(=O)c1cc(C)[nH]c1C	 
COC(=O)c1c(C)[nH]c(C)c1C(C)=O	ZINC000000113280	92/70/13/342927013	UXCLCGWWOLCBQA-UHFFFAOYSA-N	0	195.218	AD	1.621	0	Anodyne	ref	ADAARN	COC(=O)c1c(C)[nH]c(C)c1C(C)=O	 
Cc1ccccc1N1C(=O)C=CC1=O	ZINC000000114942	92/68/25/342926825	QYOJZFBQEAZNEW-UHFFFAOYSA-N	0	187.198	AD	1.424	0	Anodyne	ref	ADAARN	Cc1ccccc1N1C(=O)C=CC1=O	 
CC[C@H](Oc1ccccc1)C(=O)O	ZINC000000119444	92/75/05/342927505	TVSPPYGAFOVROT-VIFPVBQESA-N	-1	180.203	AD	1.929	0	Anodyne	ref	ADAARM	CC[C@H](Oc1ccccc1)C(=O)[O-]	 
CC[C@@H](Oc1ccccc1)C(=O)O	ZINC000000119448	92/71/93/342927193	TVSPPYGAFOVROT-SECBINFHSA-N	-1	180.203	AD	1.929	0	Anodyne	ref	ADAARM	CC[C@@H](Oc1ccccc1)C(=O)[O-]	 
NCCc1c[nH]c2ccccc12	ZINC000000120144	19/66/19/169196619	APJYDQYYACXCRM-UHFFFAOYSA-N	1	160.22	AD	1.669	0	Anodyne	ref	ADAARO	[NH3+]CCc1c[nH]c2ccccc12	in-man endogenous
CC(=O)Oc1ccccc1C(C)=O	ZINC000000137705	29/44/42/166294442	WWEDAIJJBDFOOK-UHFFFAOYSA-N	0	178.187	AD	1.815	0	Anodyne	ref	ADAARN	CC(=O)Oc1ccccc1C(C)=O	 
O=C1CCN[C@@H]2CCCC[C@@H]12	ZINC000000140739	37/50/75/169375075	VZTBFFGJFFYFRT-HTQZYQBOSA-N	0	153.225	AD	1.108	3	Anodyne	high	ADAAHN	O=C1CCN[C@@H]2CCCC[C@@H]12	 
O=C1CCN[C@@H]2CCCC[C@@H]12	ZINC000000140739	37/50/73/169375073	VZTBFFGJFFYFRT-HTQZYQBOSA-N	1	153.225	AD	1.108	0	Anodyne	ref	ADAARO	O=C1CC[NH2+][C@@H]2CCCC[C@@H]12	 
O=C1CCN[C@H]2CCCC[C@H]12	ZINC000000140746	37/47/86/169374786	VZTBFFGJFFYFRT-YUMQZZPRSA-N	0	153.225	AD	1.108	3	Anodyne	high	ADAAHN	O=C1CCN[C@H]2CCCC[C@H]12	 
O=C1CCN[C@H]2CCCC[C@H]12	ZINC000000140746	37/47/84/169374784	VZTBFFGJFFYFRT-YUMQZZPRSA-N	1	153.225	AD	1.108	0	Anodyne	ref	ADAARO	O=C1CC[NH2+][C@H]2CCCC[C@H]12	 
CN(C)/C=C/C(=O)c1ccccc1	ZINC000000142382	92/80/94/342928094	HUTKDPINCSJXAA-CMDGGOBGSA-N	0	175.231	AD	1.945	0	Mild	ref	ADEARN	CN(C)/C=C/C(=O)c1ccccc1	 
NCc1cccc(-n2cccn2)c1	ZINC000000142499	22/47/14/169224714	YWZKZHCZKIKAAC-UHFFFAOYSA-N	1	173.219	AD	1.331	0	Anodyne	ref	ADAARO	[NH3+]Cc1cccc(-n2cccn2)c1	in-vitro
NC(=S)Cc1ccccc1	ZINC000000144833	16/58/36/169165836	CJXBHFANXQMZBF-UHFFFAOYSA-N	0	151.234	AD	1.515	0	Anodyne	ref	ADAARN	NC(=S)Cc1ccccc1	 
Cc1cc(C)nc(N2CCCC2)n1	ZINC000000150095	74/94/20/168749420	QLQCSTAAXKJOMS-UHFFFAOYSA-N	0	177.251	AD	1.694	0	Anodyne	ref	ADAARN	Cc1cc(C)nc(N2CCCC2)n1	 
CCc1nc(N)sc1C(=O)OC	ZINC000000151051	92/82/49/342928249	WCXOJOUWPHIVOU-UHFFFAOYSA-N	0	186.236	AD	1.074	0	Anodyne	ref	ADAARN	CCc1nc(N)sc1C(=O)OC	 
Nc1ccc2[nH]ncc2c1	ZINC000000152290	92/80/90/342928090	XBTOSRUBOXQWBO-UHFFFAOYSA-N	0	133.154	AD	1.145	0	Anodyne	ref	ADAARN	Nc1ccc2n[nH]cc2c1	in-vitro
C[C@H]1CC(=O)Nc2ccccc2N1	ZINC000000152520	92/81/24/342928124	BBPWQLMHOSRDMA-ZETCQYMHSA-N	0	176.219	AD	1.829	0	Anodyne	ref	ADAARN	C[C@H]1CC(=O)Nc2ccccc2N1	 
C[C@@H]1CC(=O)Nc2ccccc2N1	ZINC000000152521	27/10/08/351271008	BBPWQLMHOSRDMA-SSDOTTSWSA-N	0	176.219	AD	1.829	0	Anodyne	ref	ADAARN	C[C@@H]1CC(=O)Nc2ccccc2N1	in-vitro
CC(=O)Nc1cccnc1	ZINC000000152540	28/60/61/166286061	JVYIBLHBCPSTKF-UHFFFAOYSA-N	0	136.154	AD	1.04	0	Anodyne	ref	ADAARN	CC(=O)Nc1cccnc1	 
O=C(CS)Nc1ccccc1F	ZINC000000152591	32/19/30/169321930	MNAXYMUIFJTWNH-UHFFFAOYSA-N	0	185.223	AD	1.694	0	Mild	ref	ADEARN	O=C(CS)Nc1ccccc1F	 
CC(=O)c1cc(F)ccc1O	ZINC000000152766	31/98/83/166319883	KOFFXZYMDLWRHX-UHFFFAOYSA-N	-1	154.14	AD	1.734	3	Anodyne	high	ADAAHM	CC(=O)c1cc(F)ccc1[O-]	 
CC(=O)c1cc(F)ccc1O	ZINC000000152766	31/98/80/166319880	KOFFXZYMDLWRHX-UHFFFAOYSA-N	0	154.14	AD	1.734	0	Anodyne	ref	ADAARN	CC(=O)c1cc(F)ccc1O	 
COC(=O)c1ccc([N+](=O)[O-])c(C)c1	ZINC000000153316	13/30/55/168133055	IEFONJKJLZFGKQ-UHFFFAOYSA-N	0	195.174	AD	1.69	0	Bother	ref	ADBARN	COC(=O)c1ccc([N+](=O)[O-])c(C)c1	 
CC(=O)Nc1cccc(CN)c1	ZINC000000153951	92/85/45/342928545	JLFWORHZSACMOG-UHFFFAOYSA-N	0	164.208	AD	1.104	3	Anodyne	high	ADAAHN	CC(=O)Nc1cccc(CN)c1	in-vitro
CC(=O)Nc1cccc(CN)c1	ZINC000000153951	92/85/44/342928544	JLFWORHZSACMOG-UHFFFAOYSA-N	1	164.208	AD	1.104	0	Anodyne	ref	ADAARO	CC(=O)Nc1cccc(C[NH3+])c1	in-vitro
COC(=O)c1ccc(C#N)cc1	ZINC000000155229	13/15/31/168131531	KKZMIDYKRKGJHG-UHFFFAOYSA-N	0	161.16	AD	1.345	0	Mild	ref	ADEARN	COC(=O)c1ccc(C#N)cc1	in-vitro
Cc1ccc([N+](=O)[O-])cc1C(=O)O	ZINC000000156996	92/92/94/342929294	DJRFJAVPROZZFL-UHFFFAOYSA-N	-1	181.147	AD	1.601	0	Bother	ref	ADBARM	Cc1ccc([N+](=O)[O-])cc1C(=O)[O-]	in-vitro
O=C1Cc2ccc(Cl)cc2N1	ZINC000000157269	38/39/67/169383967	CENVPIZOTHULGJ-UHFFFAOYSA-N	0	167.595	AD	1.835	0	Anodyne	ref	ADAARN	O=C1Cc2ccc(Cl)cc2N1	in-vitro
CC(=O)c1ccc(O)cc1F	ZINC000000157340	32/37/16/166323716	ZCZIRBNZMFUCOH-UHFFFAOYSA-N	0	154.14	AD	1.734	1	Anodyne	mid	ADAAMN	CC(=O)c1ccc(O)cc1F	 
CC(=O)c1ccc(O)cc1F	ZINC000000157340	32/37/11/166323711	ZCZIRBNZMFUCOH-UHFFFAOYSA-N	-1	154.14	AD	1.734	0	Anodyne	ref	ADAARM	CC(=O)c1ccc([O-])cc1F	 
O=C(O)c1cnc2ccccc2n1	ZINC000000158579	35/92/60/169359260	UPUZGXILYFKSGE-UHFFFAOYSA-N	-1	174.159	AD	1.328	0	Anodyne	ref	ADAARM	O=C([O-])c1cnc2ccccc2n1	in-vitro
OCc1nc2ccccc2s1	ZINC000000158625	27/15/83/351271583	PQXMQZYDBQBWNL-UHFFFAOYSA-N	0	165.217	AD	1.789	0	Anodyne	ref	ADAARN	OCc1nc2ccccc2s1	 
OCc1nccn1Cc1ccccc1	ZINC000000158994	27/27/08/351272708	SGIKRGDBBXWNRI-UHFFFAOYSA-N	0	188.23	AD	1.424	0	Anodyne	ref	ADAARN	OCc1nccn1Cc1ccccc1	 
O=C(O)C1=Cc2ccccc2OC1	ZINC000000158998	33/55/13/169335513	DEBZQUFVQZPPLC-UHFFFAOYSA-N	-1	176.171	AD	1.547	0	Anodyne	ref	ADAARM	O=C([O-])C1=Cc2ccccc2OC1	 
O=Cc1ccnn1-c1ccccc1	ZINC000000159011	27/26/76/351272676	OQORFMABOZEDBL-UHFFFAOYSA-N	0	172.187	AD	1.685	0	Anodyne	ref	ADAARN	O=Cc1ccnn1-c1ccccc1	 
CN(C)/C=C1\CCCC1=O	ZINC000000160211	92/97/99/342929799	ZDMLTTPLWSNBND-VOTSOKGWSA-N	0	139.198	AD	1.185	0	Mild	ref	ADEARN	CN(C)/C=C1\CCCC1=O	 
Cc1ccc(C#N)n1C	ZINC000000160266	92/97/68/342929768	DRXOPQFEWDRGKT-UHFFFAOYSA-N	0	120.155	AD	1.205	0	Mild	ref	ADEARN	Cc1ccc(C#N)n1C	 
NNc1ccccc1C(F)(F)F	ZINC000000162984	23/90/83/169239083	JSWQDLBFVSTSIW-UHFFFAOYSA-N	0	176.141	AD	1.991	0	Anodyne	ref	ADAARN	NNc1ccccc1C(F)(F)F	 
CC(=O)Cc1cccs1	ZINC000000163136	24/90/85/166249085	FOWXQMONAFWJAD-UHFFFAOYSA-N	0	140.207	AD	1.88	0	Anodyne	ref	ADAARN	CC(=O)Cc1cccs1	 
CC(=O)c1cc(O)ccc1O	ZINC000000164902	31/97/37/166319737	WLDWSGZHNBANIO-UHFFFAOYSA-N	0	152.149	AD	1.3	0	Anodyne	ref	ADAARN	CC(=O)c1cc(O)ccc1O	in-man endogenous
N#Cc1cccc(C=O)c1	ZINC000000165270	12/37/80/169123780	HGZJJKZPPMFIBU-UHFFFAOYSA-N	0	131.134	AD	1.371	0	Mild	ref	ADEARN	N#Cc1cccc(C=O)c1	 
c1ccc(-c2cc[nH]n2)nc1	ZINC000000165461	47/41/56/169474156	HKEWOTUTAYJWQJ-UHFFFAOYSA-N	0	145.165	AD	1.472	0	Anodyne	ref	ADAARN	c1ccc(-c2cc[nH]n2)nc1	 
Cc1cc(C)n2ncc(C#N)c2n1	ZINC000000165942	93/07/38/342930738	KKTGTASECSGJJD-UHFFFAOYSA-N	0	172.191	AD	1.218	0	Mild	ref	ADEARN	Cc1cc(C)n2ncc(C#N)c2n1	 
Cc1ccsc1CN	ZINC000000165948	93/09/17/342930917	SWZNXCABBUKIPZ-UHFFFAOYSA-N	0	127.212	AD	1.515	3	Anodyne	high	ADAAHN	Cc1ccsc1CN	in-vitro
Cc1ccsc1CN	ZINC000000165948	93/09/15/342930915	SWZNXCABBUKIPZ-UHFFFAOYSA-N	1	127.212	AD	1.515	0	Anodyne	ref	ADAARO	Cc1ccsc1C[NH3+]	in-vitro
CN1CCN(c2ccc(N)cc2)CC1	ZINC000000166196	17/84/00/132178400	MOZNZNKHRXRLLF-UHFFFAOYSA-N	0	191.278	AD	1.021	3	Clean	high	ADCAHN	CN1CCN(c2ccc(N)cc2)CC1	 
CN1CCN(c2ccc(N)cc2)CC1	ZINC000000166196	17/83/95/132178395	MOZNZNKHRXRLLF-UHFFFAOYSA-N	1	191.278	AD	1.021	0	Clean	ref	ADCARO	C[NH+]1CCN(c2ccc(N)cc2)CC1	 
OCc1cccnc1Cl	ZINC000000168331	27/37/53/351273753	HMPDWSBKPCOQDW-UHFFFAOYSA-N	0	143.573	AD	1.227	0	Anodyne	ref	ADAARN	OCc1cccnc1Cl	 
CCn1cnc2cc([N+](=O)[O-])ccc21	ZINC000000174448	93/10/99/342931099	GINJOHOCISEINH-UHFFFAOYSA-N	0	191.19	AD	1.964	0	Bother	ref	ADBARN	CCn1cnc2cc([N+](=O)[O-])ccc21	 
CC(C)Oc1ccc(Cl)nn1	ZINC000000180723	56/16/68/166561668	NHMXJNVELORMBG-UHFFFAOYSA-N	0	172.615	AD	1.917	0	Anodyne	ref	ADAARN	CC(C)Oc1ccc(Cl)nn1	 
COc1cccc2ccc(=O)n(C)c12	ZINC000000182318	27/58/27/168275827	AVXUIKMMJRWEIW-UHFFFAOYSA-N	0	189.214	AD	1.547	0	Anodyne	ref	ADAARN	COc1cccc2ccc(=O)n(C)c12	 
Oc1cnc2ccccc2c1	ZINC000000191173	27/30/62/351273062	IQQDNMHUOLMLNJ-UHFFFAOYSA-N	0	145.161	AD	1.94	0	Anodyne	ref	ADAARN	Oc1cnc2ccccc2c1	 
O=C(O)CCn1cnc2ccccc21	ZINC000000194295	33/98/87/169339887	XKGRXBQGCQJOHQ-UHFFFAOYSA-N	-1	190.202	AD	1.511	0	Anodyne	ref	ADAARM	O=C([O-])CCn1cnc2ccccc21	in-vitro
CCOC(=O)c1c(O)csc1C	ZINC000000195153	36/57/77/167365777	ZQPCKKGNETVBMN-UHFFFAOYSA-N	-1	186.232	AD	1.939	3	Clean	high	ADCAHM	CCOC(=O)c1c([O-])csc1C	 
CCOC(=O)c1c(O)csc1C	ZINC000000195153	36/57/76/167365776	ZQPCKKGNETVBMN-UHFFFAOYSA-N	0	186.232	AD	1.939	1	Clean	mid	ADCAMN	CCOC(=O)c1c(O)csc1C